The N-doping effects on the electronic properties of Cu2O crystals are investigated using density functional theory. The calculated results show that N-doped Cu2O with or without oxygen vacancy exhibits different modifications of electronic band structure. In N anion-doped Cu2O, some N 2p states overlap and mix with the O 2p valence band, leading to a slight narrowing of band gap compared with the undoped Cu2O. However, it is found that the coexistence of both N impurity and oxygen vacancy contributes to band gap widening which may account for the experimentally observed optical band gap widening by N doping.
Tungsten-doped indium oxide (IWO) thin films were deposited on glass substrate by DC reactive magnetron sputtering. The effects of sputtering power and growth temperature on the structure, surface morphology, optical and electrical properties of IWO thin films were investigated. The thickness and surface morphology of the films are both closely dependent on the sputtering power and the substrate temperature. The transparency of the films decreases with the increase of the sputtering power but is not seriously influenced by substrate temperature. All the IWO thin film samples have high transmittance in near-infrared spectral range. With either the sputtering power or the growth temperature increases, the resistivity of the film decreases at the beginning and increases after the optimum parameters. The as-deposited IWO films with minimum resistivity of 6.4 10 4 cm were obtained at a growth temperature of225 C and sputteringpower of 40 W, with carrier mobility of 33.0 cm 2 V 1 s 1 and carrier concentration of 2.8 10 20 cm 3 and the average transmittance of about 81% in near-infrared region and about 87% in visible region.
The In 2 O 3 : W (IWO) films with different W content were deposited on glass substrate using direct current sputtering method. The structure, surface morphology, and optical and electrical properties were investigated. Results showed that both the carrier concentration and carrier mobility were increased with the doping of W. The IWO film with the lowest resistivity of 1.0×10 3 cm, highest carrier mobilityof 43.7 cm 2 V 1 s 1 and carrier concentration of 1.4×10 20 cm 3 was obtained at the content of 2.8 wt.%. The average optical transmittance from 300 nm to 900 nm reached 87.6%.
The adsorptions of CO and 02 molecules individually on the stoichiometric Cu-terminatcd Cu20 （111） surface are investigated by first-principles calculations on the basis of the density functional theory. The calculated results indicate that the CO molecule preferably coordinates to the Cu2 site through its C atom with an adsorption energy of-1.69 eV, whereas the 02 molecule is most stably adsorbed in a tilt type with one O atom coordinating to the Cu2 site and the other O atom coordinating to the Cul site, and has an adsorption energy of -1.97 eV. From the analysis of density of states, it is observed that Cu 3d transfers electrons to 2π orbital of the CO molecule and the highest occupied 5σ orbital of the CO molecule transfers electrons to the substrate. The sharp band of Cu 4s is delocalized when compared to that before the CO molecule adsorption, and overlaps substantially with bands of the adsorbed CO molecule. There is a broadening of the 2π orbital of the 02 molecule because of its overlapping with the Cu 3d orbital, indicating that strong 3d-2π interactions are involved in the chemisorption of the 02 molecule on the surface.
